(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal

C9H15NO2 — CID 172577034

IUPAC(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
SMILESC[C@@H](C=O)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyZKBHOIUYXYSZCN-XHNCKOQMSA-N
MW169.22 g/mol
LogP0.44
Rot. Bonds2

About (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal

(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal (PubChem CID 172577034) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
PubChem CID172577034
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
SMILESC[C@@H](C=O)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyZKBHOIUYXYSZCN-XHNCKOQMSA-N
XLogP0.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethan-1-one
CID 69704423
8-Ethyl-3-oxa-8-azabicyclo[3.2.1]octane
CID 68238255
1-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 71795904
2-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)acetaldehyde;hydrochloride
CID 87331556
2-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)acetaldehyde
CID 87331557
8-(2-Methoxyethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 129061480
8-(3-Methoxypropyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 170082072
(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid
CID 172577010
(2R)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal
CID 172577020
(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid
CID 172577031
2-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)acetic acid
CID 176955971
2,2-Dimethyl-3-{3-oxa-8-azabicyclo[3.2.1]octan-8-yl}propanal
CID 164653467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The IUPAC name of (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal (CID 172577034) is (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The canonical SMILES for (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal is C[C@@H](C=O)N1[C@@H]2CC[C@H]1COC2.
What is the InChIKey of (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
The InChIKey is ZKBHOIUYXYSZCN-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(4-11)10-8-2-3-9(10)6-12-5-8/h4,7-9H,2-3,5-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal?
(2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal has a molecular weight of 169.22 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propanal is sourced from PubChem (CID 172577034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).